(1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine

• ChemBase ID: 594986
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H26N2O2/c1-20-16-4-2-3-5-17(16)21-15-11-19(12-15)10-13-6-8-14(18)9-7-13/h2-5,13-15H,6-12,18H2,1H3/t13-,14+
• InChIKey: PDHCPXPYYRJMDY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexan-1-amine
• Synonyms: (cis-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.811216
• LogD (pH = 7.4): -0.8984653
• Log P: 2.185473
• Molar Refractivity: 83.7767 cm^3
• Polarizability: 33.539734 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -2.04
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5